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PdPt5Rh6

Alexandria ALEX

Alex-ID: agm006134686 · Space group: Immm (#71)

Basic Information

Formula
PdPt5Rh6
Alex-ID
agm006134686
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
178.51
ų
Cell a
3.9097
Å
Cell b
7.3033
Å
Cell c
7.3033
Å
α angle
106.77
°
β angle
105.50
°
γ angle
105.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt5Rh6
Rh
6.00 · 50.0%
Pt
5.00 · 41.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-79.5182
eV
Raw total energy
-79.5182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
23.0982
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PtRh6 PdPt4

Computed at

2023-09-04 10:24:32.659948

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006134686).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006134686
data_agm006134686
_cell_length_a     3.90970
_cell_length_b     7.30327
_cell_length_c     7.30327
_cell_angle_alpha  106.77133
_cell_angle_beta   105.49750
_cell_angle_gamma  105.49750
_cell_volume       178.50676
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rh1 Rh 0.24981 0.08254 0.41720 1.00000
  Rh2 Rh 0.75019 0.58280 0.91746 1.00000
  Rh3 Rh 0.74976 0.24996 0.24996 1.00000
  Rh4 Rh 0.25024 0.75004 0.75004 1.00000
  Rh5 Rh 0.24981 0.41720 0.08254 1.00000
  Rh6 Rh 0.75019 0.91746 0.58280 1.00000
  Pt1 Pt 0.50000 0.16659 0.83341 1.00000
  Pt2 Pt 0.00000 0.33387 0.66613 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 1.00000 0.66613 0.33387 1.00000
  Pt5 Pt 0.50000 0.83341 0.16659 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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